2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,8-diazaspiro[4.5]decane-8-carboxamide

CovInDB Inhibitor

CI003396

Name

2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,8-diazaspiro[4.5]decane-8-carboxamide

Molecular Formula

C₂₇H₂₉ClN₄O₂

Molecular Weight

476.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,8-diazaspiro[4.5]decane-8-carboxamide

InChI

InChI=1S/C27H29ClN4O2/c28-22-6-8-24(9-7-22)34-25-5-1-3-21(17-25)19-31-14-10-27(20-31)11-15-32(16-12-27)26(33)30-23-4-2-13-29-18-23/h1-9,13,17-18H,10-12,14-16,19-20H2,(H,30,33)

InChI Key

JPMAYNJCPSUJHD-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1cccnc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

476.2 g/mol

Computed by RDKit

logP

4.57

Computed by ALOGPS

logS

-4.47

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

57.7 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.